2-methyl-6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 357167
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-12-20-15(10-17(25)21-12)13-6-5-9-24(11-13)19(26)18-14-7-3-4-8-16(14)23(2)22-18/h10,13H,3-9,11H2,1-2H3,(H,20,21,25)
• InChIKey: XNJUIDAIUBSAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.544378
• LogD (pH = 7.4): 2.5443814
• Log P: 2.5443923
• 摩尔折射率: 110.7917 cm^3
• 极化性: 36.90892 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2